Project Title:

Molecular Modelling of Environmentally Benign Solvent Systems

Professor Clare McCabe

Brief Description of Project:

Increasing environmental regulation of chemical, pharmaceutical and materials (including semi-conductor) manufacturing is driving these industries towards the adoption of environmentally benign (EB) manufacturing processes. Solvent replacement - i.e., replacing a hazardous and/or carcinogenic solvent in reaction, separation,  and dissolution/cleaning operations - is one of the key methods for turning an existing process into an EB one.  The need to design EB processes (and redesign existing processes to be EB) is driving an emerging need for a robust, rapid, and versatile method for calculating the thermodynamic properties (especially phase equilibria) of mixtures containing novel solvents.  We are addressing this need by applying molecular theory, computational quantum chemistry and molecular simulation techniques to the development of a predictive framework for solvent-solute systems, with application to EB processes.

Nature of Supervision:

Work with Professor McCabe and a postdoctoral research associate in her group.

A Brief Research Plan (period is for 10 weeks):

The student will focus on the application of recent developments in the theory to the modeling of  polymers in supercritical solvents, such as carbon dioxide.  The student involved in this project will gain first hand experience in the use of molecular modeling techniques to predict physical properties of relevance to industry and gain valuable computing experience.

Number of Open Slots:

1

Contact Information: